CID 4641405

1-(4-ethoxyanilino)-2-anthraquinonecarboxylic acid

Structural Information

Molecular Formula
C23H17NO5
SMILES
CCOC1=CC=C(C=C1)NC2=C(C=CC3=C2C(=O)C4=CC=CC=C4C3=O)C(=O)O
InChI
InChI=1S/C23H17NO5/c1-2-29-14-9-7-13(8-10-14)24-20-18(23(27)28)12-11-17-19(20)22(26)16-6-4-3-5-15(16)21(17)25/h3-12,24H,2H2,1H3,(H,27,28)
InChIKey
HGCXBBDVQITVSA-UHFFFAOYSA-N
Compound name
1-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

387.1107 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11798 188.5
[M+Na]+ 410.09992 196.3
[M-H]- 386.10342 195.8
[M+NH4]+ 405.14452 200.6
[M+K]+ 426.07386 191.4
[M+H-H2O]+ 370.10796 179.1
[M+HCOO]- 432.10890 207.2
[M+CH3COO]- 446.12455 224.4
[M+Na-2H]- 408.08537 192.0
[M]+ 387.11015 190.7
[M]- 387.11125 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe